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#1 Multiwfn and wavefunction analysis » Problem in NTO analysis » 2020-03-11 22:28:48

Replies: 1

I am trying to simulate the NTOs of a complex system.

But at the last step i.e generation of output of the calculation  it gives an error " forrtl severe (9) permission to access file denied unit 10 "

Please help me .

Thank you

Dr. Narendra Nath Ghosh
Research Associate
University of Gour Banga

#3 Multiwfn and wavefunction analysis » % contribution of a group to each molecular orbital from Qchem output » 2019-03-31 21:31:48

Replies: 2

Dear Tian,
I want  to  calculate % contribution of a group to each molecular orbital like  gausssum ( from Qchem output file 5.1. by Multiwfn.
In gaussian 09 I have successfully do  this with the keyword "pop=full iop(3/33=1,3/36=-1),"  by gausssum"
I have tried to do it with the .fchk file from Qchem with the 8th option of Multiwfn. But failed.
Please let me know how to do this with Multiwfn

Thank you very much.

Dr. Narendra  Nath Ghosh
Research Associate … AAAJ&hl=en
University of Gour Banga

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